N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide

C29H21N5O2 — CID 55375447

IUPACN-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C29H21N5O2/c35-28(31-21-14-16-22(17-15-21)33-19-30-25-12-6-7-13-26(25)33)27-23-10-4-5-11-24(23)29(36)34(32-27)18-20-8-2-1-3-9-20/h1-17,19H,18H2,(H,31,35)
InChIKeyGMBNKNCSGAUXHS-UHFFFAOYSA-N
MW471.52 g/mol
LogP5.04
Rot. Bonds5

About N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide

N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide (PubChem CID 55375447) has the molecular formula C29H21N5O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
PubChem CID55375447
Molecular FormulaC29H21N5O2
Molecular Weight471.52 g/mol
Exact Mass471.17
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C29H21N5O2/c35-28(31-21-14-16-22(17-15-21)33-19-30-25-12-6-7-13-26(25)33)27-23-10-4-5-11-24(23)29(36)34(32-27)18-20-8-2-1-3-9-20/h1-17,19H,18H2,(H,31,35)
InChIKeyGMBNKNCSGAUXHS-UHFFFAOYSA-N
XLogP5.04
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzimidazol-1-yl)-3-benzyl-4-oxophthalazine-1-carboxamide
CID 34328016
3-benzyl-N-[4-(cyanomethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 30873907
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
3-benzyl-N-(4-cyclopentyloxyphenyl)-4-oxophthalazine-1-carboxamide
CID 38454779
3-benzyl-N-(4-carbamoyl-3-chlorophenyl)-4-oxophthalazine-1-carboxamide
CID 39170985
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709
3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
CID 26683215
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-4-oxo-N-(5-phenyl-2-pyridinyl)phthalazine-1-carboxamide
CID 55951930

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide (CID 55375447) is N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide is O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide?
The InChIKey is GMBNKNCSGAUXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O2/c35-28(31-21-14-16-22(17-15-21)33-19-30-25-12-6-7-13-26(25)33)27-23-10-4-5-11-24(23)29(36)34(32-27)18-20-8-2-1-3-9-20/h1-17,19H,18H2,(H,31,35).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-3-benzyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55375447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).